| 摘要 | 第1-7页 |
| Abstract | 第7-13页 |
| Chapter 1 Reviews of electronic structure methods | 第13-41页 |
| ·Hartree-Fock approximation | 第13-16页 |
| ·Configuration Interaction | 第16-18页 |
| ·Perturbation Theory | 第18-22页 |
| ·Coupled-cluster theory | 第22-29页 |
| ·Perturbative correction to CC, CCSD(T) | 第29-32页 |
| ·Multi-reference CC methods | 第32-37页 |
| ·MR-like single-reference CC methods | 第37-39页 |
| ·The work in this thesis | 第39-41页 |
| Chapter 2 Hybrid coupled cluster methods based on corresponding orbitals | 第41-65页 |
| ·Introduction | 第41页 |
| ·Methodology | 第41-60页 |
| ·Automatic selection of active space | 第41-53页 |
| ·Active space coupled cluster method with up to quadruple excitations | 第53-55页 |
| ·Perturbative corrections from inactive triple excitations | 第55-57页 |
| ·Non-iterative schemes for perturbative corrections | 第57-60页 |
| ·Automatic generation of the CC working equations and the computer program | 第60-65页 |
| Chapter 3 Applications of CCSD(T)-h and CCSD(T)q-h methods | 第65-83页 |
| ·Computational details | 第65-66页 |
| ·Results and discussions | 第66-81页 |
| ·Single-bond breaking systems | 第66-75页 |
| ·Multi-bond breaking systems | 第75-78页 |
| ·Reaction barriers | 第78-79页 |
| ·Spectroscopic constants of open-shell diatomic molecules | 第79-81页 |
| ·Conclusions | 第81-83页 |
| Chapter 4 CC singles,dOubles,and hybrid triples based on split virtual orbitals | 第83-97页 |
| ·Introduction | 第83-86页 |
| ·Methodology | 第86-87页 |
| ·Construction of active and inactive virtual orbitals | 第86页 |
| ·CC singles,doubles,and a hybrid treatment of triples | 第86-87页 |
| ·Results and discussions | 第87-95页 |
| ·Comparison of SVO-CCSD(T)-h results with quasi-canonical and non.canonical orbitals | 第88-89页 |
| ·Reaction barriers for 10 simple reactions | 第89-93页 |
| ·Equilibrium bond distances and vibrational frequencies of open-shell molecules | 第93-95页 |
| ·Conclusions | 第95-97页 |
| References | 第97-111页 |
| 攻读博士期间发表论文 | 第111-113页 |
| 致谢 | 第113-115页 |
